VZnO3
VZnO3 is a semiconducting complex oxide categorized within the spinel oxide catalyst class.
About VZnO3
VZnO3 is a complex oxide belonging to the spinel-related family, characterized by its semiconducting electronic nature. As a multi-component oxide, it represents a synthetic challenge due to its position above the thermodynamic hull, suggesting that it may be metastable under standard conditions.
Despite its thermodynamic instability, the material is of scientific interest for its potential role in catalytic processes. Researchers study such oxides to understand how transition metal configurations influence surface reactivity and charge transport in complex lattice structures.
Key Properties
Cross-validated computational properties for VZnO3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of VZnO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for VZnO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 2.43 | 0.0024 | -2.159 | — |
| — | — | 1.24 | 0.0489 | -2.113 | — |
| — | — | 0.78 | 0.0776 | -2.084 | — |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.1053 | -7.162 | 5.38 |
| — | — | 0.00 | 0.1171 | -2.045 | — |
| — | — | 1.30 | 0.3000 | -1.862 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.4223 | -1.750 | — |
| — | — | 0.00 | 0.5152 | -1.646 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5495 | -6.718 | 5.05 |
| — | — | 0.00 | 1.2702 | -0.891 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.64 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.38 |
Applications
Where VZnO3 is used.
Frequently Asked Questions
Common questions about VZnO3, answered from cross-validated data.
What is VZnO3?
VZnO3 is a semiconducting complex oxide categorized within the spinel oxide catalyst class.
What is VZnO3 used for?
What is the band gap of VZnO3?
Is VZnO3 a metal, semiconductor, or insulator?
Is VZnO3 thermodynamically stable?
What is the crystal structure of VZnO3?
What is the density of VZnO3?
How many polymorphs of VZnO3 are known?
What elements does VZnO3 contain?
Where does the data for VZnO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and common spinel MgAl2O4 or simple binary oxides like ZnO and NiO, VZnO3 is a more exotic and less thermodynamically robust member of the oxide catalyst class. While materials like LaNiO3 or LaMnO3 often exhibit well-defined perovskite-related stability, VZnO3 represents a more volatile structural arrangement that requires specific synthetic control to stabilize.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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